MMsINC Database Search


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MMsINC code: MMs03929380

Type: Tautomer
Formula: C₂₁H₂₃NO₇

SMILES:

O(C)c1ccc(OC)cc1NC(=O)CCC(=O)CC(=O)c1cc(OC)c(O)cc1

InChI:

InChI=1/C21H23NO7/c1-27-15-6-8-19(28-2)16(12-15)22-21(26)9-5-14(23)11-18(25)13-4-7-17(24)20(10-13)29-3/h4,6-8,10,12,24H,5,9,11H2,1-3H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.645 kcal/mol

Physical Properties
Molecular Weight: 401.415 g/mol	logS: -3.45252	SlogP: 2.9788	Reactive groups: 1

Topological Properties
Globularity: 0.0112791	Sterimol/B1: 2.55538	Sterimol/B2: 2.61147	Sterimol/B3: 3.53771
Sterimol/B4: 9.16582	Sterimol/L: 20.8102

Surface and Volume Properties
Accessible surface: 704.516	Positive charged surface: 521.922	Negative charged surface: 182.594	Volume: 374.75
Hydrophobic surface: 537.543	Hydrophilic surface: 166.973

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03929379
SIAL-ZINC05316868